6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile

C12H17NO2 — CID 138460060

IUPAC6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile
SMILESCC(C)C1CC(C)C2C(C#N)OC(=O)C12
InChIInChI=1S/C12H17NO2/c1-6(2)8-4-7(3)10-9(5-13)15-12(14)11(8)10/h6-11H,4H2,1-3H3
InChIKeyKEQIJQHJAWMSCU-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.98
Rot. Bonds1

About 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile

6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile (PubChem CID 138460060) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile
PubChem CID138460060
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile
SMILESCC(C)C1CC(C)C2C(C#N)OC(=O)C12
InChIInChI=1S/C12H17NO2/c1-6(2)8-4-7(3)10-9(5-13)15-12(14)11(8)10/h6-11H,4H2,1-3H3
InChIKeyKEQIJQHJAWMSCU-UHFFFAOYSA-N
XLogP1.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile?
The IUPAC name of 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile (CID 138460060) is 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile.
What is the SMILES notation for 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile?
The canonical SMILES for 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile is CC(C)C1CC(C)C2C(C#N)OC(=O)C12.
What is the InChIKey of 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile?
The InChIKey is KEQIJQHJAWMSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-6(2)8-4-7(3)10-9(5-13)15-12(14)11(8)10/h6-11H,4H2,1-3H3.
What are the key properties of 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile?
6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile has a molecular weight of 207.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-oxo-4-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbonitrile is sourced from PubChem (CID 138460060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).